N-(3-cyanophenyl)-6-fluoro-2-(2-methylpropyl)-3-(1-methylpyrazol-4-yl)-1-oxo-3,4-dihydroisoquinoline-4-carboxamide

C25H24FN5O2 — CID 71271578

IUPACN-(3-cyanophenyl)-6-fluoro-2-(2-methylpropyl)-3-(1-methylpyrazol-4-yl)-1-oxo-3,4-dihydroisoquinoline-4-carboxamide
SMILESCC(C)CN1C(=O)c2ccc(F)cc2C(C(=O)Nc2cccc(C#N)c2)C1c1cnn(C)c1
InChIInChI=1S/C25H24FN5O2/c1-15(2)13-31-23(17-12-28-30(3)14-17)22(21-10-18(26)7-8-20(21)25(31)33)24(32)29-19-6-4-5-16(9-19)11-27/h4-10,12,14-15,22-23H,13H2,1-3H3,(H,29,32)
InChIKeyYSCJKBTWYQOCGY-UHFFFAOYSA-N
MW445.50 g/mol
LogP4.01
Rot. Bonds5

About N-(3-cyanophenyl)-6-fluoro-2-(2-methylpropyl)-3-(1-methylpyrazol-4-yl)-1-oxo-3,4-dihydroisoquinoline-4-carboxamide

N-(3-cyanophenyl)-6-fluoro-2-(2-methylpropyl)-3-(1-methylpyrazol-4-yl)-1-oxo-3,4-dihydroisoquinoline-4-carboxamide (PubChem CID 71271578) has the molecular formula C25H24FN5O2 and a molecular weight of 445.50 g/mol. Its IUPAC name is N-(3-cyanophenyl)-6-fluoro-2-(2-methylpropyl)-3-(1-methylpyrazol-4-yl)-1-oxo-3,4-dihydroisoquinoline-4-carboxamide.

Molecular Properties

Compound NameN-(3-cyanophenyl)-6-fluoro-2-(2-methylpropyl)-3-(1-methylpyrazol-4-yl)-1-oxo-3,4-dihydroisoquinoline-4-carboxamide
PubChem CID71271578
Molecular FormulaC25H24FN5O2
Molecular Weight445.50 g/mol
Exact Mass445.19
IUPAC NameN-(3-cyanophenyl)-6-fluoro-2-(2-methylpropyl)-3-(1-methylpyrazol-4-yl)-1-oxo-3,4-dihydroisoquinoline-4-carboxamide
SMILESCC(C)CN1C(=O)c2ccc(F)cc2C(C(=O)Nc2cccc(C#N)c2)C1c1cnn(C)c1
InChIInChI=1S/C25H24FN5O2/c1-15(2)13-31-23(17-12-28-30(3)14-17)22(21-10-18(26)7-8-20(21)25(31)33)24(32)29-19-6-4-5-16(9-19)11-27/h4-10,12,14-15,22-23H,13H2,1-3H3,(H,29,32)
InChIKeyYSCJKBTWYQOCGY-UHFFFAOYSA-N
XLogP4.01
TPSA91.02 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.50
LogP ≤ 54.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

(3R,4R)-N-(3-cyanophenyl)-6-fluoro-2-(2-methylpropyl)-3-(1-methylpyrazol-4-yl)-1-oxo-3,4-dihydroisoquinoline-4-carboxamide
CID 122488842
N-(3-cyanophenyl)-2-(2-methylpropyl)-3-(1-methylpyrazol-4-yl)-1-oxo-3,4-dihydroisoquinoline-4-carboxamide
CID 71271756
(3R,4R)-N-(3-cyanophenyl)-3-(1-methylpyrazol-4-yl)-1-oxo-2-(2,2,2-trifluoroethyl)-3,4-dihydroisoquinoline-4-carboxamide
CID 122488832
(3R,4R)-N-(3-cyano-4-fluorophenyl)-2-(2-methylpropyl)-1-oxo-3-pyrimidin-5-yl-3,4-dihydroisoquinoline-4-carboxamide
CID 71276314
N-(3-chloro-5-cyanophenyl)-2-(2-methylpropyl)-1-oxo-3-pyridin-3-yl-3,4-dihydroisoquinoline-4-carboxamide
CID 71272324
(3S,4S)-N-(3-chloro-5-cyanophenyl)-2-(2-methylpropyl)-1-oxo-3-pyridin-3-yl-3,4-dihydroisoquinoline-4-carboxamide
CID 90348155
(2R,3R)-N-(3-cyanophenyl)-2-(4-fluorophenyl)-1-methyl-5-oxopyrrolidine-3-carboxamide
CID 95740503
(3S,4S)-3-[(Z)-1-amino-3-iminoprop-1-en-2-yl]-N-(3-cyano-5-fluorophenyl)-2-(2-methylpropyl)-1-oxo-3,4-dihydroisoquinoline-4-carboxamide
CID 90348160
1-(3-cyanophenyl)-3-[2-hydroxy-2-(1-methylpyrazol-4-yl)propyl]urea
CID 111457911
(3S,4R)-N-(3-cyano-4-fluorophenyl)-3-(1,3-diiminopropan-2-yl)-2-(2-methylpropyl)-1-oxo-3,4-dihydroisoquinoline-4-carboxamide
CID 123413165
N-(3-chloro-5-cyanophenyl)-3-(1,3-diiminopropan-2-yl)-2-(2-methylpropyl)-1-oxo-3,4-dihydroisoquinoline-4-carboxamide
CID 123156875
(3R,4S)-N-(3-chloro-5-cyanophenyl)-3-(1,3-diiminopropan-2-yl)-2-(2-methylpropyl)-1-oxo-3,4-dihydroisoquinoline-4-carboxamide
CID 123506132

Frequently Asked Questions

What is the IUPAC name of N-(3-cyanophenyl)-6-fluoro-2-(2-methylpropyl)-3-(1-methylpyrazol-4-yl)-1-oxo-3,4-dihydroisoquinoline-4-carboxamide?
The IUPAC name of N-(3-cyanophenyl)-6-fluoro-2-(2-methylpropyl)-3-(1-methylpyrazol-4-yl)-1-oxo-3,4-dihydroisoquinoline-4-carboxamide (CID 71271578) is N-(3-cyanophenyl)-6-fluoro-2-(2-methylpropyl)-3-(1-methylpyrazol-4-yl)-1-oxo-3,4-dihydroisoquinoline-4-carboxamide.
What is the SMILES notation for N-(3-cyanophenyl)-6-fluoro-2-(2-methylpropyl)-3-(1-methylpyrazol-4-yl)-1-oxo-3,4-dihydroisoquinoline-4-carboxamide?
The canonical SMILES for N-(3-cyanophenyl)-6-fluoro-2-(2-methylpropyl)-3-(1-methylpyrazol-4-yl)-1-oxo-3,4-dihydroisoquinoline-4-carboxamide is CC(C)CN1C(=O)c2ccc(F)cc2C(C(=O)Nc2cccc(C#N)c2)C1c1cnn(C)c1.
What is the InChIKey of N-(3-cyanophenyl)-6-fluoro-2-(2-methylpropyl)-3-(1-methylpyrazol-4-yl)-1-oxo-3,4-dihydroisoquinoline-4-carboxamide?
The InChIKey is YSCJKBTWYQOCGY-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24FN5O2/c1-15(2)13-31-23(17-12-28-30(3)14-17)22(21-10-18(26)7-8-20(21)25(31)33)24(32)29-19-6-4-5-16(9-19)11-27/h4-10,12,14-15,22-23H,13H2,1-3H3,(H,29,32).
What are the key properties of N-(3-cyanophenyl)-6-fluoro-2-(2-methylpropyl)-3-(1-methylpyrazol-4-yl)-1-oxo-3,4-dihydroisoquinoline-4-carboxamide?
N-(3-cyanophenyl)-6-fluoro-2-(2-methylpropyl)-3-(1-methylpyrazol-4-yl)-1-oxo-3,4-dihydroisoquinoline-4-carboxamide has a molecular weight of 445.50 g/mol, XLogP of 4.01, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-cyanophenyl)-6-fluoro-2-(2-methylpropyl)-3-(1-methylpyrazol-4-yl)-1-oxo-3,4-dihydroisoquinoline-4-carboxamide is sourced from PubChem (CID 71271578), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).